Molecule

ID:6997

General Information
Structure
MolImage
Molecular Formula
C₈H₃BrF₃NS
Molecular Mass
282.0803296
Exact Mass
280.91216676
Charge
0
InChI
InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKey
GWLIKBAQYRDIID-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1C(F)(F)F)Br
Isomeric Smiles
c1(c(ccc(c1)Br)N=C=S)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.6416717
LogD (pH = 7.4)
4.641672
Log P
4.641672
Molar Refractivity
56.7174
Polarizability
20.200035
Polar Surface Area
12.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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